Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 47804
- Core Entity Id
- 90815
- Source Entity Count
- 1
- Preferred Name
- 3-O-beta-D-glucopyranosyl-14,19-dideoxyandrographo-lide
- Name En
- Pubchem Id
- 162861252
- Smiles Canonical
- C=C1CC[C@@H]2C(C)(C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O
- Molecular Formula
- C26H40O8
- Molecular Weight
- 481.0000
- Inchikey
- PSPNWQVUNLLFDJ-NWEGIDOKSA-N
- Inchi
- InChI=1S/C26H40O8/c1-14-5-8-18-25(2,3)19(34-24-22(30)21(29)20(28)17(13-27)33-24)9-11-26(18,4)16(14)7-6-15-10-12-32-23(15)31/h10,16-22,24,27-30H,1,5-9,11-13H2,2-4H3/t16-,17-,18-,19-,20-,21+,22-,24-,26+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.0000
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 126.0000
- Molecular Volume
- 336.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-O-beta-D-glucopyranosyl-14,19-dideoxyandrographo-lide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-beta-d-glucopyranosyl-14,19-dideoxyandrographo-lide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
穿心莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Andrographis paniculata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
穿心莲Andrographis paniculata2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN026334
Etcm Ingredient
3-o-beta-d-glucopyranosyl-14,19-dideoxyandrographo-lide
Itcmdb Generated
ITX-INGREDIENT-88634B2CE4E3ITX-INGREDIENT-C6FE05E534A3
Attributes
Merged source attributes and domain-specific metadata.
Alog P
2
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])C([H])([H])C2=C([H])C([H])([H])OC2=O)C(=C([H])[H])C([H])([H])C3([H])[H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[C@@]([
H])(O[C@]([H])(C([H])([H])O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H]
37 Flag
37
C Count
26
N Count
0
O Count
8
P Count
0
S Count
0
Tcm Name
穿心莲
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/穿心莲/structure/3-O-beta-D-glucopyranosyl-14,19-dideoxyandrographo-lide.mol2
Tcm Name En
Andrographis paniculata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
4
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Num H Acceptors
8
Molecular Weight
480.270
Molecular Volume
336
Molecular Weight
481
Molecular Formula
C26H40O8
Molecular Formula
C26H40O8
Num Rotatable Bonds
6
Molecular Polar Surface Area
126
Fda Maximum Daily Dose (Fdamdd)
0.191
Quantitative Estimate Of Drug Likeness（Qed）
0.310